4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate

C16H27NO4 — CID 141391784

IUPAC4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
SMILESCCOC(=O)C(CC(C)C)C(C#N)(CC(C)C)C(=O)OC
InChIInChI=1S/C16H27NO4/c1-7-21-14(18)13(8-11(2)3)16(10-17,9-12(4)5)15(19)20-6/h11-13H,7-9H2,1-6H3
InChIKeyOGUXHCYNGHCESD-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.94
Rot. Bonds8

About 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate

4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate (PubChem CID 141391784) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
PubChem CID141391784
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate
SMILESCCOC(=O)C(CC(C)C)C(C#N)(CC(C)C)C(=O)OC
InChIInChI=1S/C16H27NO4/c1-7-21-14(18)13(8-11(2)3)16(10-17,9-12(4)5)15(19)20-6/h11-13H,7-9H2,1-6H3
InChIKeyOGUXHCYNGHCESD-UHFFFAOYSA-N
XLogP2.94
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-cyano-2-ethyl-3-(2-methylpropyl)butanedioate
CID 141477098
2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 174653317
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
4-O-ethyl 1-O-methyl 2,3-di(butan-2-yl)-2-cyanobutanedioate
CID 141391780
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl 4-cyano-2-(trifluoromethyl)pentanoate
CID 174752311
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate (CID 141391784) is 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate is CCOC(=O)C(CC(C)C)C(C#N)(CC(C)C)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate?
The InChIKey is OGUXHCYNGHCESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-21-14(18)13(8-11(2)3)16(10-17,9-12(4)5)15(19)20-6/h11-13H,7-9H2,1-6H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate?
4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate has a molecular weight of 297.40 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-cyano-2,3-bis(2-methylpropyl)butanedioate is sourced from PubChem (CID 141391784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).